2,6-dibromo-4-[(1,1-dimethoxypropan-2-ylamino)methyl]phenol

C12H17Br2NO3 — CID 107740818

IUPAC2,6-dibromo-4-[(1,1-dimethoxypropan-2-ylamino)methyl]phenol
SMILESCOC(OC)C(C)NCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C12H17Br2NO3/c1-7(12(17-2)18-3)15-6-8-4-9(13)11(16)10(14)5-8/h4-5,7,12,15-16H,6H2,1-3H3
InChIKeyGQNGTLAOLTVDCN-UHFFFAOYSA-N
MW383.08 g/mol
LogP3.01
Rot. Bonds6

About 2,6-dibromo-4-[(1,1-dimethoxypropan-2-ylamino)methyl]phenol

2,6-dibromo-4-[(1,1-dimethoxypropan-2-ylamino)methyl]phenol (PubChem CID 107740818) has the molecular formula C12H17Br2NO3 and a molecular weight of 383.08 g/mol. Its IUPAC name is 2,6-dibromo-4-[(1,1-dimethoxypropan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(1,1-dimethoxypropan-2-ylamino)methyl]phenol
PubChem CID107740818
Molecular FormulaC12H17Br2NO3
Molecular Weight383.08 g/mol
Exact Mass380.96
IUPAC Name2,6-dibromo-4-[(1,1-dimethoxypropan-2-ylamino)methyl]phenol
SMILESCOC(OC)C(C)NCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C12H17Br2NO3/c1-7(12(17-2)18-3)15-6-8-4-9(13)11(16)10(14)5-8/h4-5,7,12,15-16H,6H2,1-3H3
InChIKeyGQNGTLAOLTVDCN-UHFFFAOYSA-N
XLogP3.01
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.08
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,6-dibromo-4-[(1-methoxypropan-2-ylamino)methyl]phenol
CID 103602773
2,6-dibromo-4-[(2-methoxypropylamino)methyl]phenol
CID 107741128
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1,1-dimethoxypropan-2-amine
CID 102835924
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 113240691
2,6-dibromo-4-[(2,3-dimethylbutylamino)methyl]phenol
CID 107740831
N-[(3-bromofuran-2-yl)methyl]-1,1-dimethoxypropan-2-amine
CID 106885364
4-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-2,6-dibromophenol
CID 103602736
2,6-dibromo-4-[[1-(3,4-difluorophenyl)ethylamino]methyl]phenol
CID 103602829
2,6-dibromo-4-[(2-bromo-5-methoxyanilino)methyl]phenol
CID 107740862
N-[[3-(difluoromethyl)phenyl]methyl]-1,1-dimethoxypropan-2-amine
CID 113328759
(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid
CID 18728967
2-bromo-4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-6-methoxyphenol
CID 81394414

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(1,1-dimethoxypropan-2-ylamino)methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(1,1-dimethoxypropan-2-ylamino)methyl]phenol (CID 107740818) is 2,6-dibromo-4-[(1,1-dimethoxypropan-2-ylamino)methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(1,1-dimethoxypropan-2-ylamino)methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(1,1-dimethoxypropan-2-ylamino)methyl]phenol is COC(OC)C(C)NCc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[(1,1-dimethoxypropan-2-ylamino)methyl]phenol?
The InChIKey is GQNGTLAOLTVDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO3/c1-7(12(17-2)18-3)15-6-8-4-9(13)11(16)10(14)5-8/h4-5,7,12,15-16H,6H2,1-3H3.
What are the key properties of 2,6-dibromo-4-[(1,1-dimethoxypropan-2-ylamino)methyl]phenol?
2,6-dibromo-4-[(1,1-dimethoxypropan-2-ylamino)methyl]phenol has a molecular weight of 383.08 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(1,1-dimethoxypropan-2-ylamino)methyl]phenol is sourced from PubChem (CID 107740818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).